CID 1387077

377055-36-2

Structural Information

Molecular Formula
C19H25N5O4
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N(CCO)CCO)CCCC3=CC=CC=C3
InChI
InChI=1S/C19H25N5O4/c1-22-16-15(17(27)21-19(22)28)24(9-5-8-14-6-3-2-4-7-14)18(20-16)23(10-12-25)11-13-26/h2-4,6-7,25-26H,5,8-13H2,1H3,(H,21,27,28)
InChIKey
NRVMZIDBHPNJRC-UHFFFAOYSA-N
Compound name
8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.19064 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.19792 191.9
[M+Na]+ 410.17986 200.6
[M-H]- 386.18336 192.8
[M+NH4]+ 405.22446 199.4
[M+K]+ 426.15380 194.4
[M+H-H2O]+ 370.18790 181.6
[M+HCOO]- 432.18884 209.1
[M+CH3COO]- 446.20449 219.4
[M+Na-2H]- 408.16531 193.8
[M]+ 387.19009 196.8
[M]- 387.19119 196.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.